Dear all,
We are working on some In-containing semiconductors M(1-x)In(x)L. M is supposed
to be a smaller atom than In. We are facing the problem that when we vary x
from 0 to 1 the cell parameters is decreasing instead of increasing. Although
this may happen, it should not be the case here since ‘pure’ ML has a smaller
cell parameter than ‘pure’ InL.
We have run some calculations on crystal indium using the PSL library pseudo
potentials (both PAW and USPP). one of the calculated cell parameters are miles
away from the experimental ones:
exp.: 3.2449 x 3.2449 x 4.9420 angström
calc.: 3.2715 x 3.2715 x 5.4541 angström
Does anyone have tested the In pseudo potentials of the PSL library or faced
this problem with indium?
Thank you for your help and time.
Best regards
PS1. here are some information from the input file:
calculation = 'vc-relax’,
etot_conv_thr = 1d-7,
forc_conv_thr = 5d-5,
ibrav = 0,
nat = 2,
ntyp = 1,
ecutwfc = 45.d0,
ecutrho = 450.d0,
nbnd = 18
&ELECTRONS
conv_thr = 1d-8,
&CELL
press_conv_thr = 0.01d0,
cell_factor = 1.5,
ATOMIC_SPECIES
In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
K_POINTS automatic
8 8 4 1 1 1
CELL_PARAMETERS angstroms
3.2449 0. 0.
0. 3.2449 0.
0. 0. 4.9420
ATOMIC_POSITIONS crystal
In 0.00000000 0.00000000 0.00000000
In 0.50000000 0.50000000 0.50000000
PS2. And some from the output:
bfgs converged in 18 scf cycles and 15 bfgs steps
(criteria: energy < 1.0E-07 Ry, force < 5.0E-05Ry/Bohr, cell <
1.0E-02kbar)
CELL_PARAMETERS (angstrom)
3.271466870 0.000000000 0.000000000
0.000000000 3.271466870 0.000000000
0.000000000 0.000000000 5.454067219
! total energy = -821.46750731 Ry
total stress (Ry/bohr**3) (kbar) P= 0.30
Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen -
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email :
[email protected]
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